Information card for entry 4111927

Structure parameters

• Common name: trans-aziridine epoxide
• Chemical name: (1aR*2aR*3aS*4aS*-3-[(4-methylphenyl)sulfonyl] perhydrooxireno[2',3':4,5]benzo[b]azirene
• Formula: C13 H15 N O3 S
• Calculated formula: C13 H15 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]1C[C@@H]1O[C@@H]1C2)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2[C@H]1C[C@H]1O[C@H]1C2)c1ccc(cc1)C
• Title of publication: Chemistry of Tetrathiomolybdate: Aziridine Ring Opening Reactions and Facile Synthesis of Interesting Sulfur Heterocycles
• Authors of publication: Devarajulu Sureshkumar; Srinivasa Murthy Koutha; Srinivasan Chandrasekaran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12760 - 12761
• a: 12.384 ± 0.002 Å
• b: 7.4375 ± 0.0012 Å
• c: 14.612 ± 0.002 Å
• α: 90°
• β: 105.943 ± 0.003°
• γ: 90°
• Cell volume: 1294.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No